Mrv0541 02241214372D          

 12 12  0  0  0  0            999 V2000
    0.4121   -0.4534    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3296   -0.0408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3296    0.9483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0721    1.3608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0721    2.1858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3296    2.5983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3296    2.1858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3296    1.3608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0721   -2.5983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0721   -1.7733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4121   -1.2784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4121   -1.7733    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 11  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  8  2  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
M  END
> <DATABASE_ID>
FDB001371

> <DATABASE_NAME>
foodb

> <SMILES>
CCC(=O)OCC1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C10H12O2/c1-2-10(11)12-8-9-6-4-3-5-7-9/h3-7H,2,8H2,1H3

> <INCHI_KEY>
VHOMAPWVLKRQAZ-UHFFFAOYSA-N

> <FORMULA>
C10H12O2

> <MOLECULAR_WEIGHT>
164.2011

> <EXACT_MASS>
164.083729628

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
18.004460994995306

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
benzyl propanoate

> <ALOGPS_LOGP>
2.47

> <JCHEM_LOGP>
2.3475573059999997

> <ALOGPS_LOGS>
-2.69

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.041605583811784

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
46.652300000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.32e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
benzyl propionate

> <JCHEM_VEBER_RULE>
1

> <FOODB_ID>
FDB001371

> <GENERIC_NAME>
Benzyl propionate

$$$$